(2S,3R,4R)-1-acetyl-2-cyclopropyl-3-methyl-4-[(6-methyl-2-pyridinyl)amino]-N-(oxetan-3-yl)-3,4-dihydro-2H-quinoline-6-carboxamide

C25H30N4O3 — CID 118660443

About (2S,3R,4R)-1-acetyl-2-cyclopropyl-3-methyl-4-[(6-methyl-2-pyridinyl)amino]-N-(oxetan-3-yl)-3,4-dihydro-2H-quinoline-6-carboxamide

(2S,3R,4R)-1-acetyl-2-cyclopropyl-3-methyl-4-[(6-methyl-2-pyridinyl)amino]-N-(oxetan-3-yl)-3,4-dihydro-2H-quinoline-6-carboxamide (PubChem CID 118660443) has the molecular formula C25H30N4O3 and a molecular weight of 434.54 g/mol. Its IUPAC name is (2S,3R,4R)-1-acetyl-2-cyclopropyl-3-methyl-4-[(6-methyl-2-pyridinyl)amino]-N-(oxetan-3-yl)-3,4-dihydro-2H-quinoline-6-carboxamide.

Molecular Properties

• Compound Name: (2S,3R,4R)-1-acetyl-2-cyclopropyl-3-methyl-4-[(6-methyl-2-pyridinyl)amino]-N-(oxetan-3-yl)-3,4-dihydro-2H-quinoline-6-carboxamide
• PubChem CID: 118660443
• Molecular Formula: C25H30N4O3
• Molecular Weight: 434.54 g/mol
• Exact Mass: 434.23
• IUPAC Name: (2S,3R,4R)-1-acetyl-2-cyclopropyl-3-methyl-4-[(6-methyl-2-pyridinyl)amino]-N-(oxetan-3-yl)-3,4-dihydro-2H-quinoline-6-carboxamide
• SMILES: CC(=O)N1c2ccc(C(=O)NC3COC3)cc2[C@H](Nc2cccc(C)n2)[C@@H](C)[C@@H]1C1CC1
• InChI: InChI=1S/C25H30N4O3/c1-14-5-4-6-22(26-14)28-23-15(2)24(17-7-8-17)29(16(3)30)21-10-9-18(11-20(21)23)25(31)27-19-12-32-13-19/h4-6,9-11,15,17,19,23-24H,7-8,12-13H2,1-3H3,(H,26,28)(H,27,31)/t15-,23-,24-/m1/s1
• InChIKey: MGRTVHDSXJVETG-ZYNUUPFYSA-N
• XLogP: 3.45
• TPSA: 83.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.54
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R)-1-acetyl-2-cyclopropyl-3-methyl-4-[(6-methyl-2-pyridinyl)amino]-N-(oxetan-3-yl)-3,4-dihydro-2H-quinoline-6-carboxamide?

The IUPAC name of (2S,3R,4R)-1-acetyl-2-cyclopropyl-3-methyl-4-[(6-methyl-2-pyridinyl)amino]-N-(oxetan-3-yl)-3,4-dihydro-2H-quinoline-6-carboxamide (CID 118660443) is (2S,3R,4R)-1-acetyl-2-cyclopropyl-3-methyl-4-[(6-methyl-2-pyridinyl)amino]-N-(oxetan-3-yl)-3,4-dihydro-2H-quinoline-6-carboxamide.

What is the SMILES notation for (2S,3R,4R)-1-acetyl-2-cyclopropyl-3-methyl-4-[(6-methyl-2-pyridinyl)amino]-N-(oxetan-3-yl)-3,4-dihydro-2H-quinoline-6-carboxamide?

The canonical SMILES for (2S,3R,4R)-1-acetyl-2-cyclopropyl-3-methyl-4-[(6-methyl-2-pyridinyl)amino]-N-(oxetan-3-yl)-3,4-dihydro-2H-quinoline-6-carboxamide is CC(=O)N1c2ccc(C(=O)NC3COC3)cc2[C@H](Nc2cccc(C)n2)[C@@H](C)[C@@H]1C1CC1.

What is the InChIKey of (2S,3R,4R)-1-acetyl-2-cyclopropyl-3-methyl-4-[(6-methyl-2-pyridinyl)amino]-N-(oxetan-3-yl)-3,4-dihydro-2H-quinoline-6-carboxamide?

The InChIKey is MGRTVHDSXJVETG-ZYNUUPFYSA-N. The full InChI is InChI=1S/C25H30N4O3/c1-14-5-4-6-22(26-14)28-23-15(2)24(17-7-8-17)29(16(3)30)21-10-9-18(11-20(21)23)25(31)27-19-12-32-13-19/h4-6,9-11,15,17,19,23-24H,7-8,12-13H2,1-3H3,(H,26,28)(H,27,31)/t15-,23-,24-/m1/s1.

What are the key properties of (2S,3R,4R)-1-acetyl-2-cyclopropyl-3-methyl-4-[(6-methyl-2-pyridinyl)amino]-N-(oxetan-3-yl)-3,4-dihydro-2H-quinoline-6-carboxamide?

(2S,3R,4R)-1-acetyl-2-cyclopropyl-3-methyl-4-[(6-methyl-2-pyridinyl)amino]-N-(oxetan-3-yl)-3,4-dihydro-2H-quinoline-6-carboxamide has a molecular weight of 434.54 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4R)-1-acetyl-2-cyclopropyl-3-methyl-4-[(6-methyl-2-pyridinyl)amino]-N-(oxetan-3-yl)-3,4-dihydro-2H-quinoline-6-carboxamide is sourced from PubChem (CID 118660443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).